disodium bis(3-hydroxybutanoate)

C8H14Na2O6 — CID 140970617

IUPACdisodium bis(3-hydroxybutanoate)
SMILESCC(O)CC(=O)[O-].CC(O)CC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/2C4H8O3.2Na/c2*1-3(5)2-4(6)7;;/h2*3,5H,2H2,1H3,(H,6,7);;/q;;2*+1/p-2
InChIKeyPCBJXTXHIIAIBV-UHFFFAOYSA-L
MW252.17 g/mol
LogP-8.98
Rot. Bonds4

About disodium bis(3-hydroxybutanoate)

disodium bis(3-hydroxybutanoate) (PubChem CID 140970617) has the molecular formula C8H14Na2O6 and a molecular weight of 252.17 g/mol. Its IUPAC name is disodium bis(3-hydroxybutanoate).

Molecular Properties

Compound Namedisodium bis(3-hydroxybutanoate)
PubChem CID140970617
Molecular FormulaC8H14Na2O6
Molecular Weight252.17 g/mol
Exact Mass252.06
IUPAC Namedisodium bis(3-hydroxybutanoate)
SMILESCC(O)CC(=O)[O-].CC(O)CC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/2C4H8O3.2Na/c2*1-3(5)2-4(6)7;;/h2*3,5H,2H2,1H3,(H,6,7);;/q;;2*+1/p-2
InChIKeyPCBJXTXHIIAIBV-UHFFFAOYSA-L
XLogP-8.98
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.17
LogP ≤ 5-8.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

potassium (3R)-3-hydroxybutanoate
CID 23704427
potassium 4-hydroxy-2-oxopentanoate
CID 169441902
sodium;propane-1,2-diol;acetate
CID 88844727
sodium;propane-1,2-diol;acetate;trihydrate
CID 173192120
(Z)-2,3-bis(2-hydroxypropyl)but-2-enedioate
CID 22903088
dipotassium;2-methylbutanedioate
CID 87067134
2-hydroxypropylazanium acetate
CID 22134549
calcium bis(3-methylbutanoate)
CID 6453767
tetrakis(3-methylbutanoate);zirconium(4+)
CID 158092417
sodium (3S)-4-hydroxy-3-methylbutanoate
CID 174528120
sodium;hydride;(3S)-3-hydroxybutanoic acid
CID 173289884
disodium;(2S)-2-hydroxybutanedioate
CID 6097189

Frequently Asked Questions

What is the IUPAC name of disodium bis(3-hydroxybutanoate)?
The IUPAC name of disodium bis(3-hydroxybutanoate) (CID 140970617) is disodium bis(3-hydroxybutanoate).
What is the SMILES notation for disodium bis(3-hydroxybutanoate)?
The canonical SMILES for disodium bis(3-hydroxybutanoate) is CC(O)CC(=O)[O-].CC(O)CC(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium bis(3-hydroxybutanoate)?
The InChIKey is PCBJXTXHIIAIBV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C4H8O3.2Na/c2*1-3(5)2-4(6)7;;/h2*3,5H,2H2,1H3,(H,6,7);;/q;;2*+1/p-2.
What are the key properties of disodium bis(3-hydroxybutanoate)?
disodium bis(3-hydroxybutanoate) has a molecular weight of 252.17 g/mol, XLogP of -8.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(3-hydroxybutanoate) is sourced from PubChem (CID 140970617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).